[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate

C19H20ClNO3S — CID 8012411

IUPAC[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)NC[C@H](C)c2ccccc2)c1
InChIInChI=1S/C19H20ClNO3S/c1-13(14-6-4-3-5-7-14)11-21-18(22)12-24-19(23)16-10-15(25-2)8-9-17(16)20/h3-10,13H,11-12H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyUPAUDYODOZOQTA-ZDUSSCGKSA-N
MW377.89 g/mol
LogP4.14
Rot. Bonds7

About [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 8012411) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID8012411
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)NC[C@H](C)c2ccccc2)c1
InChIInChI=1S/C19H20ClNO3S/c1-13(14-6-4-3-5-7-14)11-21-18(22)12-24-19(23)16-10-15(25-2)8-9-17(16)20/h3-10,13H,11-12H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyUPAUDYODOZOQTA-ZDUSSCGKSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2,5-dichlorobenzoate
CID 7723030
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993837
[2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2346651
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 7867520
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2338048
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate
CID 9009387
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,5-dimethylbenzoate
CID 8535856
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-methylbenzoate
CID 7971711
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570855
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570853
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013094
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 6-chloropyridine-3-carboxylate
CID 8017449

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate (CID 8012411) is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCC(=O)NC[C@H](C)c2ccccc2)c1.
What is the InChIKey of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is UPAUDYODOZOQTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-13(14-6-4-3-5-7-14)11-21-18(22)12-24-19(23)16-10-15(25-2)8-9-17(16)20/h3-10,13H,11-12H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 377.89 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 8012411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).